1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

C19H28F2O10S — CID 163536689

IUPAC1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCCC(O)(CC)C1CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C2CC1C(=O)O2
InChIInChI=1S/C19H28F2O10S/c1-4-18(25,5-2)12-9-14(13-8-11(12)17(24)31-13)30-16(23)7-6-15(22)29-10(3)19(20,21)32(26,27)28/h10-14,25H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyXRAYKDOLRGHZGA-UHFFFAOYSA-N
MW486.49 g/mol
LogP1.59
Rot. Bonds10

About 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (PubChem CID 163536689) has the molecular formula C19H28F2O10S and a molecular weight of 486.49 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
PubChem CID163536689
Molecular FormulaC19H28F2O10S
Molecular Weight486.49 g/mol
Exact Mass486.14
IUPAC Name1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCCC(O)(CC)C1CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C2CC1C(=O)O2
InChIInChI=1S/C19H28F2O10S/c1-4-18(25,5-2)12-9-14(13-8-11(12)17(24)31-13)30-16(23)7-6-15(22)29-10(3)19(20,21)32(26,27)28/h10-14,25H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyXRAYKDOLRGHZGA-UHFFFAOYSA-N
XLogP1.59
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (CID 163536689) is 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is CCC(O)(CC)C1CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C2CC1C(=O)O2.
What is the InChIKey of 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The InChIKey is XRAYKDOLRGHZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O10S/c1-4-18(25,5-2)12-9-14(13-8-11(12)17(24)31-13)30-16(23)7-6-15(22)29-10(3)19(20,21)32(26,27)28/h10-14,25H,4-9H2,1-3H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 486.49 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 163536689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).